First-principles study of MoSSe_graphene heterostructures as anode for Li-ion batteries

Zhou, Shenghua; Zhang, Jing; Ren, Zhenzhen; Gu, Jia‐Fang; Ren, Yurong; Huang, Shuping; Lin, Wei; Li, Yi; Zhang, Yongfan; Chen, Wenkai

doi:10.1016/j.chemphys.2019.110583

Cited by 15 publications

(9 citation statements)

References 48 publications

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“…In addition, the effect of the electric field generated by the structural asymmetry of the Janus monolayer on the heterostructure has been proven to be very effective in assisting the separation of charge carriers . At present, the electronic and optical properties of heterostructures based on graphene and Janus TMDs have been extensively studied. − In the case of the MoSSe/G heterostructure, the adsorption and diffusion of Li atoms in the heterostructure were shown to have a higher lithium capacity and charge–discharge rate. , The contact between MoSSe and graphene can form a Schottky barrier, and modulation of the Schottky barrier can be achieved by interlayer coupling, a vertical electric field, and horizontal strain. ,− Experimental defect identification is generally difficult and indirect and usually requires an ingenious combination of different techniques. First-principles calculations have emerged as a powerful method for guiding experiments and are reliable enough to serve as predictive tools. , …”

Section: Introductionmentioning

confidence: 99%

“…32−36 In the case of the MoSSe/G heterostructure, the adsorption and diffusion of Li atoms in the heterostructure were shown to have a higher lithium capacity and charge−discharge rate. 37,38 The contact between MoSSe and graphene can form a Schottky barrier, and modulation of the Schottky barrier can be achieved by interlayer coupling, a vertical electric field, and horizontal strain. Here, we discuss the vacancy defects of the Janus MoSSe monolayer and compare the effect of different vacancy defects on the electronic properties.…”

Section: Introductionmentioning

confidence: 99%

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First-Principles Calculations on Janus MoSSe/Graphene van der Waals Heterostructures: Implications for Electronic Devices

Wang

Chen

Luo

et al. 2022

ACS Appl. Nano Mater.

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In the preparation and characterization of experiments, it is easy to introduce miscellaneous items and defects that often have impacts on the physical properties of materials. In the MoSSe monolayer, Mo, S, Se, and S−Se vacancy defects all reduce the band gap, and the static potential difference and magnetic properties also change accordingly. On this basis, S and Se single-vacancy defects are introduced into MoSSe/graphene (G) heterostructures to compare the effect of the electronic properties in two different stacking modes. The Schottky barrier is greatly reduced by either S or Se single-vacancy defects in the SMoSe/G stacking mode. In the SeMoS/G stacking mode, the generation of vacancy defects leads to p-type doping of graphene, and the graphene carrier density can reach 0.900 × 10 13 and 1.117 × 10 13 cm −2 for S and Se vacancy defects, respectively. Meanwhile, the biaxial strain applied to the defective heterostructures can effectively modulate the carrier density of graphene. Our results may provide some trending guidance in tunable nanoelectronic devices based on two-dimensional Janus/G heterostructure materials.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations on Janus MoSSe/Graphene van der Waals Heterostructures: Implications for Electronic Devices

Wang

Chen

Luo

et al. 2022

ACS Appl. Nano Mater.

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“…), and mass of SnSSe/G, separately. The estimated storage capacity of Li on the SnSSe/G heterostructures is 472.66 mAh g −1 , which is higher than some other heterostructure anode materials, such as MoSSe/G (390.00 mA h g −1 ), 69 BP/TiC 2 (430.33 mA h g −1 ), 70 and GeSe/BP (191.8 mA h g −1 ). 71 Meanwhile, according to our calculated results, C m of SnSSe/G heterostructures is…”

Section: Calculation Methodsmentioning

confidence: 82%

Constructing Janus SnSSe and graphene heterostructures as promising anode materials for Li‐ion batteries

Zhang

Cheng

et al. 2021

Intl J of Energy Research

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Developing efficient anode materials for Li-ion batteries is becoming increasingly important but is still challenging to collect relevant information about their adsorption and diffusion. Herein, by means of density functional theory (DFT) computations, the Janus SnSSe, and graphene van der Waals heterostructures (ie, SSnSe/G and SeSnS/G) are systematically investigated by first principles calculations, aiming at constructing promising anode materials for Li-ion batteries (LIBs). The results have demonstrated that the SnSSe/G heterostructures exhibits a semimetal-to-metal transition after incorporating Li, indicating enhanced conductivity compared to monolayer Janus SnSSe or graphene. Moreover, the SnSSe/G heterostructures can maintain favorable structural stability and ultrahigh stiffness well after applying the strain or adsorption of lithium atoms, thereby ensuring the pulverization resistance. In addition, the energy barriers of Li atoms diffusion are very low, which are expected to achieve a fast charge/discharge rate. Meanwhile, the estimated storage capacity of Li on SnSSe/G heterostructures could achieve 472.66 mA h g −1 , which greatly improves the storage capacity. These interesting results show that Janus SnSSe/G heterostructures could be used as excellent anode materials for LIBs.

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“…8b, the diffusion barriers on the surface (MoSSe side) of the MoSSe-graphene vdW heterostructure, (≤0.34 eV) are comparable to the one on the bare MoSSe monolayer. Its maximum lithium storage capacity reaches up to 390 mAh/g, and the open circuit voltage range is suitable for the utilization as an anode material [108].…”

Section: Li-ion Batteriesmentioning

confidence: 99%

Two-dimensional Janus van der Waals heterojunctions: A review of recent research progresses

Bie

Zhang

et al. 2020

Front. Phys.

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Two-dimensional Janus van der Waals (vdW) heterojunctions, referring to the junction containing at least one Janus material, are found to exhibit tuneable electronic structures, wide light adsorption spectra, controllable contact resistance, and sufficient redox potential due to the intrinsic polarization and unique interlayer coupling. These novel structures and properties are promising for the potential applications in electronics and energy conversion devices. To provide a comprehensive picture about the research progress and guide the following investigations, here we summarize their fundamental properties of different types of two-dimensional Janus vdW heterostructures including electronic structure, interface contact and optical properties, and discuss the potential applications in electronics and energy conversion devices. The further challenges and possible research directions of the novel heterojunctions are discussed at the end of this review.

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First-principles study of MoSSe_graphene heterostructures as anode for Li-ion batteries

Cited by 15 publications

References 48 publications

First-Principles Calculations on Janus MoSSe/Graphene van der Waals Heterostructures: Implications for Electronic Devices

First-Principles Calculations on Janus MoSSe/Graphene van der Waals Heterostructures: Implications for Electronic Devices

Constructing Janus SnSSe and graphene heterostructures as promising anode materials for Li‐ion batteries

Two-dimensional Janus van der Waals heterojunctions: A review of recent research progresses

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